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| SMILES: | O1C(CO)C(O)C(O)C1n1c2nc(nc(Nc3ccccc3)c2nc1)N |
| InChI: | InChI=1/C16H18N6O4/c17-16-20-13(19-8-4-2-1-3-5-8)10-14(21-16)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11+,12-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.905 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.358 g/mol | logS: -3.18474 | SlogP: -0.1409 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0456711 | Sterimol/B1: 3.24357 | Sterimol/B2: 3.552 | Sterimol/B3: 3.61412 | |||
| Sterimol/B4: 5.94035 | Sterimol/L: 17.3201 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.062 | Positive charged surface: 415.959 | Negative charged surface: 170.103 | Volume: 312.5 | |||
| Hydrophobic surface: 309.23 | Hydrophilic surface: 276.832 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.